============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 6.683 4.723 3.658 -99.200 -91.000 PHE 12 1.000 10.628 -0.296 10.513 -99.200 -91.000 HIS 21 0.900 11.443 -5.459 9.675 -99.200 -91.000 HIS 26 0.900 10.681 -10.240 8.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1paaA5 LYS 130 H -0.04 0.12 0.05 -0.55 8.42 8.00 1paaA5 LYS 130 HA -0.06 -0.00 0.12 -0.75 4.32 3.63 1paaA5 LYS 130 HB2 -0.05 -0.00 0.05 -0.04 1.87 1.83 1paaA5 LYS 130 HB3 -0.09 -0.03 0.08 -0.04 1.79 1.71 1paaA5 LYS 130 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.37 1paaA5 LYS 130 HG3 -0.08 -0.02 0.01 -0.04 1.46 1.33 1paaA5 LYS 130 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.60 1paaA5 LYS 130 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 1paaA5 LYS 130 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.94 1paaA5 LYS 130 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1paaA5 ALA 131 H -0.07 0.14 0.07 -0.55 8.40 8.00 1paaA5 ALA 131 HA -0.26 0.08 0.60 -0.75 4.34 4.01 1paaA5 ALA 131 HB3 -0.03 0.02 0.01 -0.04 1.41 1.38 1paaA5 TYR 132 H -0.46 0.14 0.11 -0.55 8.29 7.53 1paaA5 TYR 132 HA 0.05 -0.00 0.28 -0.75 4.56 4.14 1paaA5 TYR 132 HB2 0.08 0.39 0.19 -0.04 3.06 3.68 1paaA5 TYR 132 HB3 0.11 -0.10 -0.02 -0.04 2.98 2.94 1paaA5 TYR 132 HD2 0.04 0.04 0.01 -0.04 7.15 7.20 1paaA5 TYR 132 HE2 0.02 0.01 0.05 -0.04 6.85 6.88 1paaA5 ALA 133 H 0.08 0.23 0.30 -0.55 8.40 8.46 1paaA5 ALA 133 HA 0.04 0.09 1.08 -0.75 4.34 4.80 1paaA5 ALA 133 HB3 0.01 0.02 -0.08 -0.04 1.41 1.31 1paaA5 CYS 134 H 0.05 0.73 0.19 -0.55 8.50 8.92 1paaA5 CYS 134 HA 0.13 0.04 0.50 -0.75 4.58 4.50 1paaA5 CYS 134 HB2 0.14 0.08 0.09 -0.04 2.97 3.24 1paaA5 CYS 134 HB3 0.12 -0.17 0.18 -0.04 2.97 3.06 1paaA5 GLY 135 H 0.06 0.20 0.26 -0.55 8.43 8.40 1paaA5 GLY 135 HA2 0.02 0.16 0.40 -0.51 4.01 4.07 1paaA5 GLY 135 HA3 0.02 0.05 0.36 -0.51 4.01 3.92 1paaA5 LEU 136 H 0.07 -0.15 -0.64 -0.55 8.37 7.10 1paaA5 LEU 136 HA -0.04 0.25 0.76 -0.75 4.35 4.57 1paaA5 LEU 136 HB2 -0.17 -0.14 0.11 -0.04 1.64 1.40 1paaA5 LEU 136 HB3 -0.49 0.09 0.00 -0.04 1.64 1.21 1paaA5 LEU 136 HG -0.10 0.01 -0.15 -0.04 1.64 1.36 1paaA5 LEU 136 HD13 -0.07 0.00 0.00 -0.04 0.93 0.82 1paaA5 LEU 136 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.65 1paaA5 CYS 137 H 0.29 -0.03 0.07 -0.55 8.50 8.29 1paaA5 CYS 137 HA 0.15 0.25 0.67 -0.75 4.58 4.89 1paaA5 CYS 137 HB2 0.16 0.06 0.11 -0.04 2.97 3.26 1paaA5 CYS 137 HB3 0.36 0.05 0.07 -0.04 2.97 3.41 1paaA5 ASN 138 H 0.08 0.18 -0.11 -0.55 8.53 8.13 1paaA5 ASN 138 HA 0.01 0.11 0.28 -0.75 4.76 4.40 1paaA5 ASN 138 HB2 0.02 0.04 -0.38 -0.04 2.88 2.51 1paaA5 ASN 138 HB3 -0.01 0.03 0.25 -0.04 2.79 3.01 1paaA5 ASN 138 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.92 1paaA5 ASN 138 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 1paaA5 ARG 139 H -0.02 -0.12 -0.52 -0.55 8.46 7.25 1paaA5 ARG 139 HA -0.19 0.11 0.31 -0.75 4.34 3.82 1paaA5 ARG 139 HB2 -0.32 -0.12 0.03 -0.04 1.90 1.45 1paaA5 ARG 139 HB3 -0.65 0.02 -0.01 -0.04 1.80 1.12 1paaA5 ARG 139 HG2 -0.11 0.09 -0.02 -0.04 1.67 1.59 1paaA5 ARG 139 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 1paaA5 ARG 139 HD2 -0.27 -0.02 -0.01 -0.04 3.22 2.89 1paaA5 ARG 139 HD3 -0.09 0.04 0.01 -0.04 3.22 3.13 1paaA5 ALA 140 H -0.44 0.24 0.20 -0.55 8.40 7.85 1paaA5 ALA 140 HA -0.10 0.06 0.98 -0.75 4.34 4.53 1paaA5 ALA 140 HB3 -0.07 0.01 0.01 -0.04 1.41 1.32 1paaA5 PHE 141 H 0.22 0.42 0.20 -0.55 8.34 8.62 1paaA5 PHE 141 HA -0.01 0.20 0.97 -0.75 4.62 5.03 1paaA5 PHE 141 HB2 -0.04 0.16 -0.01 -0.04 3.15 3.22 1paaA5 PHE 141 HB3 -0.05 -0.18 0.11 -0.04 3.06 2.90 1paaA5 PHE 141 HD2 -0.04 0.00 -0.12 -0.04 7.28 7.08 1paaA5 PHE 141 HE2 -0.25 -0.00 -0.10 -0.04 7.38 6.98 1paaA5 PHE 141 HZ -0.26 -0.00 -0.06 -0.04 7.32 6.96 1paaA5 THR 142 H 0.13 0.09 0.18 -0.55 8.28 8.13 1paaA5 THR 142 HA 0.11 0.17 0.60 -0.75 4.39 4.51 1paaA5 THR 142 HB 0.03 -0.06 0.14 -0.04 4.32 4.39 1paaA5 THR 142 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 1paaA5 ARG 143 H -0.04 -0.01 0.04 -0.55 8.46 7.90 1paaA5 ARG 143 HA -0.45 0.33 0.95 -0.75 4.34 4.41 1paaA5 ARG 143 HB2 -0.15 -0.18 -0.00 -0.04 1.90 1.53 1paaA5 ARG 143 HB3 -0.17 0.01 0.15 -0.04 1.80 1.75 1paaA5 ARG 143 HG2 -0.07 0.10 -0.01 -0.04 1.67 1.65 1paaA5 ARG 143 HG3 -0.07 -0.04 -0.20 -0.04 1.67 1.31 1paaA5 ARG 143 HD2 -0.01 0.02 0.04 -0.04 3.22 3.22 1paaA5 ARG 143 HD3 -0.06 -0.10 0.03 -0.04 3.22 3.05 1paaA5 ARG 144 H -0.43 0.21 0.18 -0.55 8.46 7.87 1paaA5 ARG 144 HA -0.19 0.20 0.54 -0.75 4.34 4.14 1paaA5 ARG 144 HB2 -0.13 0.08 0.15 -0.04 1.90 1.96 1paaA5 ARG 144 HB3 -0.05 0.02 0.06 -0.04 1.80 1.78 1paaA5 ARG 144 HG2 0.16 -0.05 0.06 -0.04 1.67 1.80 1paaA5 ARG 144 HG3 0.33 0.09 0.02 -0.04 1.67 2.07 1paaA5 ARG 144 HD2 0.09 0.08 -0.02 -0.04 3.22 3.33 1paaA5 ARG 144 HD3 0.03 -0.03 -0.08 -0.04 3.22 3.10 1paaA5 ASP 145 H -0.14 0.15 0.06 -0.55 8.40 7.92 1paaA5 ASP 145 HA -0.07 0.10 0.35 -0.75 4.63 4.26 1paaA5 ASP 145 HB2 -0.07 0.09 0.06 -0.04 2.71 2.75 1paaA5 ASP 145 HB3 -0.08 0.04 0.13 -0.04 2.70 2.76 1paaA5 LEU 146 H -0.19 0.04 -0.53 -0.55 8.37 7.14 1paaA5 LEU 146 HA -0.34 0.09 0.32 -0.75 4.35 3.66 1paaA5 LEU 146 HB2 -0.22 0.01 -0.01 -0.04 1.64 1.38 1paaA5 LEU 146 HB3 -0.99 0.07 -0.06 -0.04 1.64 0.61 1paaA5 LEU 146 HG -0.15 0.08 0.01 -0.04 1.64 1.54 1paaA5 LEU 146 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 1paaA5 LEU 146 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1paaA5 LEU 147 H -0.20 0.26 -0.42 -0.55 8.37 7.46 1paaA5 LEU 147 HA -0.13 0.04 0.44 -0.75 4.35 3.95 1paaA5 LEU 147 HB2 0.24 -0.02 -0.01 -0.04 1.64 1.81 1paaA5 LEU 147 HB3 0.06 0.10 0.22 -0.04 1.64 1.98 1paaA5 LEU 147 HG 0.12 0.02 -0.32 -0.04 1.64 1.42 1paaA5 LEU 147 HD13 0.20 0.00 -0.05 -0.04 0.93 1.04 1paaA5 LEU 147 HD23 0.21 -0.02 -0.06 -0.04 0.89 0.98 1paaA5 ILE 148 H -0.06 0.53 -0.05 -0.55 8.25 8.13 1paaA5 ILE 148 HA 0.03 0.07 0.44 -0.75 4.18 3.96 1paaA5 ILE 148 HB -0.04 -0.02 0.19 -0.04 1.89 1.99 1paaA5 ILE 148 HG12 0.03 0.01 -0.05 -0.04 1.49 1.44 1paaA5 ILE 148 HG13 0.00 0.03 -0.09 -0.04 1.21 1.10 1paaA5 ILE 148 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 1paaA5 ILE 148 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 1paaA5 ARG 149 H -0.08 0.62 0.13 -0.55 8.46 8.58 1paaA5 ARG 149 HA -0.04 0.03 0.25 -0.75 4.34 3.83 1paaA5 ARG 149 HB2 -0.08 0.01 0.08 -0.04 1.90 1.87 1paaA5 ARG 149 HB3 -0.11 0.03 -0.03 -0.04 1.80 1.64 1paaA5 ARG 149 HG2 -0.05 0.01 -0.12 -0.04 1.67 1.48 1paaA5 ARG 149 HG3 -0.04 0.01 0.00 -0.04 1.67 1.59 1paaA5 ARG 149 HD2 -0.04 0.02 -0.04 -0.04 3.22 3.13 1paaA5 ARG 149 HD3 -0.06 -0.04 -0.05 -0.04 3.22 3.03 1paaA5 HIS 150 H -0.07 0.29 -0.82 -0.55 8.41 7.26 1paaA5 HIS 150 HA -0.08 -0.01 0.41 -0.75 4.63 4.20 1paaA5 HIS 150 HB2 -0.24 0.04 0.12 -0.04 3.26 3.14 1paaA5 HIS 150 HB3 -0.14 0.17 0.17 -0.04 3.20 3.36 1paaA5 HIS 150 HD2 0.24 0.08 -0.01 -0.04 6.97 7.23 1paaA5 HIS 150 HE1 0.01 0.05 0.02 -0.04 7.75 7.78 1paaA5 ALA 151 H 0.08 0.57 -0.01 -0.55 8.40 8.50 1paaA5 ALA 151 HA 0.04 -0.09 0.40 -0.75 4.34 3.94 1paaA5 ALA 151 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1paaA5 GLN 152 H -0.03 0.42 -0.43 -0.55 8.47 7.88 1paaA5 GLN 152 HA -0.02 -0.02 0.51 -0.75 4.36 4.07 1paaA5 GLN 152 HB2 -0.03 -0.02 -0.04 -0.04 2.15 2.03 1paaA5 GLN 152 HB3 -0.02 0.01 0.04 -0.04 2.02 2.00 1paaA5 GLN 152 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.28 1paaA5 GLN 152 HG3 -0.00 -0.04 -0.21 -0.04 2.39 2.09 1paaA5 GLN 152 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.85 1paaA5 GLN 152 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1paaA5 LYS 153 H -0.12 0.15 -0.57 -0.55 8.42 7.33 1paaA5 LYS 153 HA -0.06 0.15 0.89 -0.75 4.32 4.55 1paaA5 LYS 153 HB2 -0.05 -0.06 -0.01 -0.04 1.87 1.71 1paaA5 LYS 153 HB3 -0.07 -0.03 0.19 -0.04 1.79 1.83 1paaA5 LYS 153 HG2 -0.05 -0.05 -0.06 -0.04 1.46 1.25 1paaA5 LYS 153 HG3 -0.05 0.02 -0.14 -0.04 1.46 1.25 1paaA5 LYS 153 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 1paaA5 LYS 153 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1paaA5 LYS 153 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.94 1paaA5 LYS 153 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1paaA5 ILE 154 H -0.34 0.51 0.31 -0.55 8.25 8.18 1paaA5 ILE 154 HA -0.19 0.09 0.51 -0.75 4.18 3.84 1paaA5 ILE 154 HB -1.04 0.01 0.19 -0.04 1.89 1.01 1paaA5 ILE 154 HG12 -0.09 0.02 0.03 -0.04 1.49 1.42 1paaA5 ILE 154 HG13 -0.15 -0.05 0.02 -0.04 1.21 1.00 1paaA5 ILE 154 HG23 -0.94 0.04 -0.14 -0.04 0.93 -0.15 1paaA5 ILE 154 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1paaA5 HIS 155 H -0.63 0.11 0.05 -0.55 8.41 7.40 1paaA5 HIS 155 HA -0.05 0.13 0.51 -0.75 4.63 4.46 1paaA5 HIS 155 HB2 -0.07 0.07 0.15 -0.04 3.26 3.37 1paaA5 HIS 155 HB3 -0.03 0.02 0.13 -0.04 3.20 3.27 1paaA5 HIS 155 HD2 -0.13 -0.03 0.01 -0.04 6.97 6.78 1paaA5 HIS 155 HE1 0.07 0.05 -0.12 -0.04 7.75 7.70 1paaA5 SER 156 H -0.09 0.05 -1.65 -0.55 8.46 6.22 1paaA5 SER 156 HA -0.03 -0.19 0.12 -0.75 4.49 3.64 1paaA5 SER 156 HB2 -0.02 -0.12 0.07 -0.04 3.95 3.84 1paaA5 SER 156 HB3 -0.03 0.26 0.01 -0.04 3.93 4.13 1paaA5 GLY 157 H 0.01 0.01 -0.02 -0.55 8.43 7.88 1paaA5 GLY 157 HA2 0.00 -0.15 0.40 -0.51 4.01 3.75 1paaA5 GLY 157 HA3 0.01 0.15 0.64 -0.51 4.01 4.30 1paaA5 ASN 158 H 0.01 0.08 0.12 -0.55 8.53 8.19 1paaA5 ASN 158 HA 0.01 0.04 0.42 -0.75 4.76 4.47 1paaA5 ASN 158 HB2 0.00 0.02 0.03 -0.04 2.88 2.89 1paaA5 ASN 158 HB3 0.01 -0.00 0.05 -0.04 2.79 2.80 1paaA5 ASN 158 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 1paaA5 ASN 158 HD22 0.00 0.00 0.00 -0.04 7.74 7.71 1paaA5 LEU 159 H 0.00 0.09 0.10 -0.55 8.37 8.01 1paaA5 LEU 159 HA -0.00 0.16 0.16 -0.75 4.35 3.91 1paaA5 LEU 159 HB2 -0.00 -0.05 0.11 -0.04 1.64 1.66 1paaA5 LEU 159 HB3 -0.00 0.02 0.07 -0.04 1.64 1.68 1paaA5 LEU 159 HG -0.02 0.04 0.04 -0.04 1.64 1.65 1paaA5 LEU 159 HD13 -0.01 -0.07 0.06 -0.04 0.93 0.87 1paaA5 LEU 159 HD23 -0.02 0.02 0.02 -0.04 0.89 0.87